(2E,5E)-2,5-bis[(4-nitrophenyl)methylidene]cyclopentan-1-one
Formula:C19H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,5E)-2,5-bis[(4-nitrophenyl)methylidene]cyclopentan-1-one is a drug-like molecule.
| MolName | (2E,5E)-2,5-bis[(4-nitrophenyl)methylidene]cyclopentan-1-one |
| MolecularFormula | C19H14N2O5 |
| Smiles | [O-][N+](c1ccc(/C=C(\CC/C2=C\c(cc3)ccc3[N+]([O-])=O)/C2=O)cc1)=O |
| InChI | InChI=1S/C19H14N2O5/c22-19-15(11-13-1-7-17(8-2-13)20(23)24)5-6-16(19)12-14-3-9-18(10-4-14)21(25)26/h1-4,7-12H,5-6H2 |
| InChIK | WRYUFOKEOTWUFL-UHFFFAOYSA-N |
| TotalMolweight | 350.329 |
| Molweight | 350.329 |
| MonoisotopicMass | 350.090273 |
| CLogP | 2.6528 |
| CLogS | -5.24 |
| H Acceptors | 7 |
| TotalSurfaceArea | 261.55 |
| Relative PSA | 0.28247 |
| PolarSurfaceArea | 108.71 |
| Druglikeness | -5.3632 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 14 |
| AcidicOxygens | 2 |
| StereoCon |
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